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Issue 46, 2006
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An ab initio investigation of zinc chloro complexes

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Abstract

A series of geometry, frequency, and energy calculations of chloroaquazinc(II) complexes were carried out at up to the MP2/6-31+G* level. A thorough examination of all species up to and including hexacoordinate species, and with up to six chlorides, was carried out. The structures of the complexes are compared with experimental data where available. The solution chemistry of zinc(II) in the presence of chloride is discussed, and Raman spectra of zinc perchlorate with increasing amount of chloride are presented.

Graphical abstract: An ab initio investigation of zinc chloro complexes

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Publication details

The article was received on 14 Jul 2006, accepted on 09 Oct 2006 and first published on 26 Oct 2006


Article type: Paper
DOI: 10.1039/B610084H
Phys. Chem. Chem. Phys., 2006,8, 5428-5436

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    An ab initio investigation of zinc chloro complexes

    C. C. Pye, C. R. Corbeil and W. W. Rudolph, Phys. Chem. Chem. Phys., 2006, 8, 5428
    DOI: 10.1039/B610084H

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